acetamide;2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)sulfanyl-5,5-dimethyl-3a,6,7,7a-tetrahydro-1-benzofuran-4-one

C24H32N2O3S — CID 155577713

IUPACacetamide;2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)sulfanyl-5,5-dimethyl-3a,6,7,7a-tetrahydro-1-benzofuran-4-one
SMILESCC(N)=O.CC1(C)CCC2OC(SNc3c4c(cc5c3CCC5)CCC4)=CC2C1=O
InChIInChI=1S/C22H27NO2S.C2H5NO/c1-22(2)10-9-18-17(21(22)24)12-19(25-18)26-23-20-15-7-3-5-13(15)11-14-6-4-8-16(14)20;1-2(3)4/h11-12,17-18,23H,3-10H2,1-2H3;1H3,(H2,3,4)
InChIKeyNUAGWTPDKSTMQA-UHFFFAOYSA-N
MW428.60 g/mol
LogP4.46
Rot. Bonds3

About acetamide;2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)sulfanyl-5,5-dimethyl-3a,6,7,7a-tetrahydro-1-benzofuran-4-one

acetamide;2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)sulfanyl-5,5-dimethyl-3a,6,7,7a-tetrahydro-1-benzofuran-4-one (PubChem CID 155577713) has the molecular formula C24H32N2O3S and a molecular weight of 428.60 g/mol. Its IUPAC name is acetamide;2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)sulfanyl-5,5-dimethyl-3a,6,7,7a-tetrahydro-1-benzofuran-4-one.

Molecular Properties

Compound Nameacetamide;2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)sulfanyl-5,5-dimethyl-3a,6,7,7a-tetrahydro-1-benzofuran-4-one
PubChem CID155577713
Molecular FormulaC24H32N2O3S
Molecular Weight428.60 g/mol
Exact Mass428.21
IUPAC Nameacetamide;2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)sulfanyl-5,5-dimethyl-3a,6,7,7a-tetrahydro-1-benzofuran-4-one
SMILESCC(N)=O.CC1(C)CCC2OC(SNc3c4c(cc5c3CCC5)CCC4)=CC2C1=O
InChIInChI=1S/C22H27NO2S.C2H5NO/c1-22(2)10-9-18-17(21(22)24)12-19(25-18)26-23-20-15-7-3-5-13(15)11-14-6-4-8-16(14)20;1-2(3)4/h11-12,17-18,23H,3-10H2,1-2H3;1H3,(H2,3,4)
InChIKeyNUAGWTPDKSTMQA-UHFFFAOYSA-N
XLogP4.46
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.60
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze acetamide;2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)sulfanyl-5,5-dimethyl-3a,6,7,7a-tetrahydro-1-benzofuran-4-one with MolForge

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Related Compounds

acetamide;2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)sulfanyl-4,5,6,7-tetrahydro-1-benzofuran-4-ol
CID 155577737
1,2,3,5,6,7-hexahydro-s-indacen-4-ylurea;S-(1-methylcyclopropyl)thiohydroxylamine
CID 154660315
S-cyclobutylthiohydroxylamine;1,2,3,5,6,7-hexahydro-s-indacen-4-ylurea
CID 154660432
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-prop-1-en-2-ylfuran-2-yl)sulfanylurea
CID 166777586
(E)-but-2-en-2-ol;hydroxylamine;(3-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 153395976
S-(2,3-dihydro-1H-inden-2-yl)thiohydroxylamine;1,2,3,5,6,7-hexahydro-s-indacen-4-ylurea
CID 154660326
1-(5-aminosulfanyl-1,3-thiazol-2-yl)ethanone;1,2,3,5,6,7-hexahydro-s-indacen-4-ylurea
CID 142522787
2-chloro-6-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)sulfanylbenzamide
CID 155744561
1-(amino-methyl-oxo-λ6-sulfanylidene)-3-(2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienyl)urea
CID 146603514
1-(1-ethylpiperidin-4-yl)sulfanyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 137403786
1-[(8-ethyl-3,8-diazabicyclo[3.2.1]octan-3-yl)sulfanyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 146394415
N-ethenylsulfanyl-1,2,3,5,6,7-hexahydro-s-indacen-4-amine
CID 154648144

Frequently Asked Questions

What is the IUPAC name of acetamide;2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)sulfanyl-5,5-dimethyl-3a,6,7,7a-tetrahydro-1-benzofuran-4-one?
The IUPAC name of acetamide;2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)sulfanyl-5,5-dimethyl-3a,6,7,7a-tetrahydro-1-benzofuran-4-one (CID 155577713) is acetamide;2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)sulfanyl-5,5-dimethyl-3a,6,7,7a-tetrahydro-1-benzofuran-4-one.
What is the SMILES notation for acetamide;2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)sulfanyl-5,5-dimethyl-3a,6,7,7a-tetrahydro-1-benzofuran-4-one?
The canonical SMILES for acetamide;2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)sulfanyl-5,5-dimethyl-3a,6,7,7a-tetrahydro-1-benzofuran-4-one is CC(N)=O.CC1(C)CCC2OC(SNc3c4c(cc5c3CCC5)CCC4)=CC2C1=O.
What is the InChIKey of acetamide;2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)sulfanyl-5,5-dimethyl-3a,6,7,7a-tetrahydro-1-benzofuran-4-one?
The InChIKey is NUAGWTPDKSTMQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO2S.C2H5NO/c1-22(2)10-9-18-17(21(22)24)12-19(25-18)26-23-20-15-7-3-5-13(15)11-14-6-4-8-16(14)20;1-2(3)4/h11-12,17-18,23H,3-10H2,1-2H3;1H3,(H2,3,4).
What are the key properties of acetamide;2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)sulfanyl-5,5-dimethyl-3a,6,7,7a-tetrahydro-1-benzofuran-4-one?
acetamide;2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)sulfanyl-5,5-dimethyl-3a,6,7,7a-tetrahydro-1-benzofuran-4-one has a molecular weight of 428.60 g/mol, XLogP of 4.46, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetamide;2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)sulfanyl-5,5-dimethyl-3a,6,7,7a-tetrahydro-1-benzofuran-4-one is sourced from PubChem (CID 155577713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).